N-(2-hydroxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 222126
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCO)C
• Canonical SMILES: OCCNC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C12H13N3O3/c1-15-10(11(17)13-6-7-16)14-9-5-3-2-4-8(9)12(15)18/h2-5,16H,6-7H2,1H3,(H,13,17)
• InChIKey: WJRBSNPNUHNNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-methyl-4-oxoquinazoline-2-carboxamide

Database IDs

• PubChem SID: 164278036
• PubChem CID: 39377679

CALCULATED PROPERTIES

• Acid pKa: 13.402995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31665897
• LogD (pH = 7.4): -0.31665826
• Log P: -0.31665784
• Molar Refractivity: 67.0927 cm^3
• Polarizability: 24.237797 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds